MMsINC Database Search


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MMsINC code: MMs01031330

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCC(N(CC)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-2-24(20-14-8-4-9-15-20)22(19-12-6-3-7-13-19)18-23-27(25,26)21-16-10-5-11-17-21/h3-17,22-23H,2,18H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.644 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.03972	SlogP: 4.3282	Reactive groups: 0

Topological Properties
Globularity: 0.383653	Sterimol/B1: 3.16991	Sterimol/B2: 3.26102	Sterimol/B3: 7.45258
Sterimol/B4: 8.25534	Sterimol/L: 13.0477

Surface and Volume Properties
Accessible surface: 613.957	Positive charged surface: 341.575	Negative charged surface: 272.381	Volume: 368.5
Hydrophobic surface: 518.653	Hydrophilic surface: 95.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.